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ProzacR

only_lig_tleapscript

Aug 28th, 2014
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  1. source leaprc.ff99SB
  2. source leaprc.gaff
  3. loadoff 4a_docked_fix.acpype/4a_docked_fix_AC.lib
  4. loadamberparams 4a_docked_fix.acpype/4a_docked_fix_AC.frcmod
  5. complex = loadpdb 4a_docked_fix.pdb
  6. addions complex Cl- 0
  7. saveamberparm complex 4a_docked_fix.prmtop 4a_docked_fix.inpcrd
  8. solvatebox complex TIP3PBOX 15.0
  9. saveamberparm complex 4a_docked_fix_solvated_bonded.prmtop 4a_docked_fix_solvated_bonded.inpcrd
  10. savepdb complex 4a_docked_fix_solvated.pdb
  11. quit
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